2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid

C28H28N4O5 — CID 135505685

IUPAC2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2cc(C)cc(/N=N/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)c2O)cc1
InChIInChI=1S/C28H28N4O5/c1-15-12-22(19-7-9-20(10-8-19)26(37-5)28(35)36)25(33)23(13-15)29-30-24-18(4)31-32(27(24)34)21-11-6-16(2)17(3)14-21/h6-14,26,31,33H,1-5H3,(H,35,36)/b30-29+
InChIKeyVCXAVVDLNKMZHL-QVIHXGFCSA-N
MW500.56 g/mol
LogP5.96
Rot. Bonds7

About 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid (PubChem CID 135505685) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid
PubChem CID135505685
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2cc(C)cc(/N=N/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)c2O)cc1
InChIInChI=1S/C28H28N4O5/c1-15-12-22(19-7-9-20(10-8-19)26(37-5)28(35)36)25(33)23(13-15)29-30-24-18(4)31-32(27(24)34)21-11-6-16(2)17(3)14-21/h6-14,26,31,33H,1-5H3,(H,35,36)/b30-29+
InChIKeyVCXAVVDLNKMZHL-QVIHXGFCSA-N
XLogP5.96
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid (CID 135505685) is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid is COC(C(=O)O)c1ccc(-c2cc(C)cc(/N=N/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)c2O)cc1.
What is the InChIKey of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid?
The InChIKey is VCXAVVDLNKMZHL-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-15-12-22(19-7-9-20(10-8-19)26(37-5)28(35)36)25(33)23(13-15)29-30-24-18(4)31-32(27(24)34)21-11-6-16(2)17(3)14-21/h6-14,26,31,33H,1-5H3,(H,35,36)/b30-29+.
What are the key properties of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid?
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid has a molecular weight of 500.56 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxy-5-methylphenyl]phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 135505685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).